4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine

C13H18F2N7+ — CID 168770975

IUPAC4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
SMILESCNC1CN(c2cc(-c3c[nH][n+](C(F)F)c3C)nc(N)n2)C1
InChIInChI=1S/C13H17F2N7/c1-7-9(4-18-22(7)12(14)15)10-3-11(20-13(16)19-10)21-5-8(6-21)17-2/h3-4,8,12,17H,5-6H2,1-2H3,(H2,16,19,20)/p+1
InChIKeyOOVHZTBZYIYLOQ-UHFFFAOYSA-O
MW310.33 g/mol
LogP0.45
Rot. Bonds4

About 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine

4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine (PubChem CID 168770975) has the molecular formula C13H18F2N7+ and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
PubChem CID168770975
Molecular FormulaC13H18F2N7+
Molecular Weight310.33 g/mol
Exact Mass310.16
IUPAC Name4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
SMILESCNC1CN(c2cc(-c3c[nH][n+](C(F)F)c3C)nc(N)n2)C1
InChIInChI=1S/C13H17F2N7/c1-7-9(4-18-22(7)12(14)15)10-3-11(20-13(16)19-10)21-5-8(6-21)17-2/h3-4,8,12,17H,5-6H2,1-2H3,(H2,16,19,20)/p+1
InChIKeyOOVHZTBZYIYLOQ-UHFFFAOYSA-O
XLogP0.45
TPSA86.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(methylamino)azetidin-1-yl]-6-(4-methylphenyl)pyrimidin-2-amine
CID 11184773
4-(4-methoxyphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 11471669
4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 166492499
4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile
CID 11437448
4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 146487020
4-cyclopentyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623888
4-[3-(methylamino)azetidin-1-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 166492532
2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile
CID 23069241
4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-methylphenyl)pyrimidin-2-amine
CID 11280824
4-(2,2-dimethylpropyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623810
4-[3-(methylamino)azetidin-1-yl]-6-(oxolan-2-yl)pyrimidin-2-amine
CID 66740771
4-(cyclopentylmethyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623737

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine (CID 168770975) is 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine is CNC1CN(c2cc(-c3c[nH][n+](C(F)F)c3C)nc(N)n2)C1.
What is the InChIKey of 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
The InChIKey is OOVHZTBZYIYLOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17F2N7/c1-7-9(4-18-22(7)12(14)15)10-3-11(20-13(16)19-10)21-5-8(6-21)17-2/h3-4,8,12,17H,5-6H2,1-2H3,(H2,16,19,20)/p+1.
What are the key properties of 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine has a molecular weight of 310.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-3-methyl-1H-pyrazol-2-ium-4-yl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 168770975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).